REAL300032991837.mol2 43                                                        
   1       C    -0.15    -3.06     9.59      71.98       0.69    -2.37     16
   2       C     0.12     2.25     5.70      86.38       0.49     2.74     16
   3       N    -0.59   -14.59     2.73    -807.32      -2.21   -16.80     16
   4       C     0.59    24.34     7.16      86.69       0.62    24.96     16
   5       O    -0.52   -23.93     9.48      13.28       0.13   -23.80     16
   6       C    -0.08    -4.00     6.38      41.98       0.27    -3.73     16
   7       N    -0.44   -17.45     5.57     -77.91      -0.43   -17.89     16
   8       S     0.46    18.78    24.20     -56.49      -1.37    17.42     16
   9       N    -0.65   -37.27    12.18    -177.22      -2.16   -39.42     16
  10       C     0.36    21.90     8.18      85.12       0.70    22.60     16
  11       O    -0.73   -53.82    17.66     -73.87      -1.30   -55.13     16
  12       C     0.12     1.65     4.72      46.75       0.22     1.87     16
  13       C     0.08     1.00     5.15      86.48       0.45     1.44     16
  14       N    -0.61   -15.42     2.03    -840.43      -1.70   -17.12     16
  15       C     0.60    20.99     5.83      86.86       0.51    21.50     16
  16       O    -0.59   -26.41    17.09      -3.79      -0.06   -26.47     16
  17       C    -0.09    -2.75     5.68     -20.03      -0.11    -2.87     16
  18       C    -0.03    -0.72     9.07      22.52       0.20    -0.52     16
  19       C    -0.10    -2.18    10.08      22.40       0.23    -1.96     16
  20       C     0.28     8.67    10.27      22.76       0.23     8.90     16
  21       C    -0.08    -2.58     6.30     -19.71      -0.12    -2.70     16
  22       C    -0.04    -1.40     9.58      22.50       0.22    -1.18     16
  23       C     0.08     2.85     7.74      71.19       0.55     3.40     16
  24       O    -0.51   -21.92    15.05    -128.57      -1.94   -23.86     16
  25       O    -0.65   -26.24    18.54    -128.57      -2.38   -28.62     16
  26       C     0.09     1.63     8.32      86.48       0.72     2.35     16
  27       H     0.08     1.28     8.14      -2.39      -0.02     1.26     16
  28       H     0.06     1.04     8.14      -2.39      -0.02     1.02     16
  29       H     0.02     0.68     6.33      -2.39      -0.02     0.67     16
  30       H     0.07     1.84     5.74      -2.39      -0.01     1.82     16
  31       H     0.12     1.09     7.90      -2.39      -0.02     1.07     16
  32       H     0.19     0.09     7.93      -2.39      -0.02     0.07     16
  33       H     0.17     0.08     8.06      -2.39      -0.02     0.06     16
  34       H     0.08     1.44     6.02      -2.39      -0.01     1.42     16
  35       H     0.21     2.69     4.07      -2.91      -0.01     2.67     16
  36       H     0.21     2.94     8.06      -2.91      -0.02     2.92     16
  37       H     0.17     5.54     7.66      -2.91      -0.02     5.52     16
  38       H     0.07     2.43     8.14      -2.39      -0.02     2.41     16
  39       H     0.10     2.70     8.14      -2.39      -0.02     2.68     16
  40       H     0.35    12.45     9.30     -74.06      -0.69    11.77     16
  41       H     0.04     1.19     8.14      -2.39      -0.02     1.17     16
  42       H     0.15     1.23     8.14      -2.39      -0.02     1.21     16
 Total:         -1.00  -110.96   364.19                 -8.54  -119.50